CID 5276592

Tanikolide

Structural Information

Molecular Formula
C17H32O3
SMILES
CCCCCCCCCCC[C@@]1(CCCC(=O)O1)CO
InChI
InChI=1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-13-17(15-18)14-11-12-16(19)20-17/h18H,2-15H2,1H3/t17-/m1/s1
InChIKey
NLAYXWYCDWDTBF-QGZVFWFLSA-N
Compound name
(6R)-6-(hydroxymethyl)-6-undecyloxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

14
Patents

284.23514 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.242416 172.9
[M+Na]+ 307.224358 175.4
[M-H]- 283.227864 173.7
[M+NH4]+ 302.268963 188.7
[M+K]+ 323.198298 173.5
[M+H-H2O]+ 267.232400 166.8
[M+HCOO]- 329.233341 188.8
[M+CH3COO]- 343.248991 199.8
[M+Na-2H]- 305.209806 175.0
[M]+ 284.23459142 174.5
[M]- 284.23568858 174.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe